Geometry & MOs

Info

ID:

321766

PubChem CID:

126666956

Reduced:

F3O4N6C20H21 (1)

Stoich.:

A3B4C6D20E21 (1)

Weight, g/mol:

464.158387

ΔHf, kcal/mol:

-226.68

Dipole, Da:

9.17

IP(EA), eV:

 -9.01(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4S)-2-(3,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

CN(CC1=CC(=CC(=C1)F)OC(F)F)C(=O)C2=C3C(=NN2)N=CN=C3N[C@@H]4CC[C@H]([C@H]4O)O

DOS

IR

Vibrations